Information Technology For Enantiomer Separation Of Flavours And Fragrances

Enantiomers of flavours and fragrances show characteristic differences in odour and taste; thus, the enantiomer composition is an important property that should be determined by analytical resolution on a chiral stationary phase in gas chromatography (GC).In order to cope with the increasing amount of information, the molecular database Chirbase was adapted to GC, running under both Chembase (TM) and ISIS (TM) (MDL Information Systems Inc.). Without resorting to a time-consuming literature search, the chromatographic conditions of 12600 separations (June 1995) can be extracted in a few seconds from the database.In practice, a substantial saving of experimental cost, for both working time and chromatographic equipment, can be expected from this approach. The special features of the MDL software, in particular the structure and sub-structure querying functions, allow the rapid selection of the most promising stationary phases out of 376 CSPs stored in Chirbase/GC.